2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C14H15BrFNO3S — CID 65443079

IUPAC2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C14H15BrFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20)
InChIKeyOTEFATVFLCWLQI-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.51
Rot. Bonds7

About 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443079) has the molecular formula C14H15BrFNO3S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443079
Molecular FormulaC14H15BrFNO3S
Molecular Weight376.25 g/mol
Exact Mass374.99
IUPAC Name2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(=O)Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C14H15BrFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20)
InChIKeyOTEFATVFLCWLQI-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443486
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443269
2-(azetidin-3-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 66289258
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 134016978
N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide
CID 111629813
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 66230883
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138250
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65443079) is 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(=O)Nc2ccc(Br)cc2F)CC1.
What is the InChIKey of 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is OTEFATVFLCWLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3S/c15-9-1-2-11(10(16)5-9)17-12(18)7-21-8-14(3-4-14)6-13(19)20/h1-2,5H,3-4,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 376.25 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).